ethyl 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoate

• ChemBase ID: 122136
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: n1n(c(c(c1C)CCC(=O)OCC)C)CC
• Canonical SMILES: CCOC(=O)CCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C12H20N2O2/c1-5-14-10(4)11(9(3)13-14)7-8-12(15)16-6-2/h5-8H2,1-4H3
• InChIKey: LHRFBVYTMCLLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoate
• IUPAC Traditional name: ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanoate
• Synonyms: ethyl 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoate

Database IDs

• PubChem SID: 162216489
• PubChem CID: 16394810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6715066
• LogD (pH = 7.4): 1.6738346
• Log P: 1.6738642
• Molar Refractivity: 74.8775 cm^3
• Polarizability: 24.2403 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true